5-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

C40H40O23 — CID 131752755

About 5-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

5-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid (PubChem CID 131752755) has the molecular formula C40H40O23 and a molecular weight of 888.74 g/mol. Its IUPAC name is 5-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 131752755
• Molecular Formula: C40H40O23
• Molecular Weight: 888.74 g/mol
• Exact Mass: 888.20
• IUPAC Name: 5-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
• SMILES: COc1cc(/C=C/C(=O)OC2C(OC3C(Oc4cc(O)c5c(=O)cc(-c6cc(OC)c(O)c(OC)c6)oc5c4)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)cc(OC)c1O
• InChI: InChI=1S/C40H40O23/c1-54-21-7-14(8-22(55-2)27(21)44)5-6-25(43)60-35-31(48)29(46)34(38(52)53)62-40(35)63-36-32(49)30(47)33(37(50)51)61-39(36)58-16-11-17(41)26-18(42)13-19(59-20(26)12-16)15-9-23(56-3)28(45)24(10-15)57-4/h5-13,29-36,39-41,44-49H,1-4H3,(H,50,51)(H,52,53)/b6-5+
• InChIKey: TUGAMOQNDVOVML-AATRIKPKSA-N
• XLogP: 0.06
• TPSA: 346.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.74
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of 5-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid (CID 131752755) is 5-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for 5-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for 5-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid is COc1cc(/C=C/C(=O)OC2C(OC3C(Oc4cc(O)c5c(=O)cc(-c6cc(OC)c(O)c(OC)c6)oc5c4)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)cc(OC)c1O.

What is the InChIKey of 5-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid?

The InChIKey is TUGAMOQNDVOVML-AATRIKPKSA-N. The full InChI is InChI=1S/C40H40O23/c1-54-21-7-14(8-22(55-2)27(21)44)5-6-25(43)60-35-31(48)29(46)34(38(52)53)62-40(35)63-36-32(49)30(47)33(37(50)51)61-39(36)58-16-11-17(41)26-18(42)13-19(59-20(26)12-16)15-9-23(56-3)28(45)24(10-15)57-4/h5-13,29-36,39-41,44-49H,1-4H3,(H,50,51)(H,52,53)/b6-5+.

What are the key properties of 5-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid?

5-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid has a molecular weight of 888.74 g/mol, XLogP of 0.06, 14 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 131752755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).